2-(2-methylprop-2-enoyloxy)ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C17H29NO6 — CID 102110832

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESC=C(C)C(=O)OCCOC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-11(2)10-13(18-16(21)24-17(5,6)7)15(20)23-9-8-22-14(19)12(3)4/h11,13H,3,8-10H2,1-2,4-7H3,(H,18,21)
InChIKeyKZDKMSPJQXHZFG-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.59
Rot. Bonds8

About 2-(2-methylprop-2-enoyloxy)ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

2-(2-methylprop-2-enoyloxy)ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 102110832) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID102110832
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESC=C(C)C(=O)OCCOC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-11(2)10-13(18-16(21)24-17(5,6)7)15(20)23-9-8-22-14(19)12(3)4/h11,13H,3,8-10H2,1-2,4-7H3,(H,18,21)
InChIKeyKZDKMSPJQXHZFG-UHFFFAOYSA-N
XLogP2.59
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2-methylprop-2-enoate
CID 122369421
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509
tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 175818879
[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate
CID 174639257
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
(2S)-4-methyl-2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxypentanoic acid
CID 11089264
tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate
CID 123558492
2-[2-[[(2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]oxyethyl 2-methylprop-2-enoate
CID 101251806
(2,3,4,5,6-pentafluorophenyl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22818436
methyl (2S,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 58519403
tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate
CID 10776618

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 102110832) is 2-(2-methylprop-2-enoyloxy)ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is C=C(C)C(=O)OCCOC(=O)C(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is KZDKMSPJQXHZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO6/c1-11(2)10-13(18-16(21)24-17(5,6)7)15(20)23-9-8-22-14(19)12(3)4/h11,13H,3,8-10H2,1-2,4-7H3,(H,18,21).
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 343.42 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 102110832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).